| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA561592
Max Phase: Preclinical
Molecular Formula: C21H23N3O3S
Molecular Weight: 397.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1nnc(SCC(=O)OC(C)C)n1Cc1ccccc1
Standard InChI: InChI=1S/C21H23N3O3S/c1-15(2)27-19(25)14-28-21-23-22-20(17-11-7-8-12-18(17)26-3)24(21)13-16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3
Standard InChI Key: ZCPWDBLBRRKEFS-UHFFFAOYSA-N
Associated Targets(Human)
Carboxypeptidase B 100 Activities
Associated Targets(non-human)
Carboxypeptidase B 26 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Carboxypeptidase A1 174 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 397.50 | Molecular Weight (Monoisotopic): 397.1460 | AlogP: 4.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.04 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -1.73 |
References
| 1. Fernández D, Avilés FX, Vendrell J.. (2009) A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases., 44 (8): [PMID:19386397] [10.1016/j.ejmech.2009.03.034] |
Source
Source(1):